but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine

C37H68N4 — CID 142416991

IUPACbut-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine
SMILESC1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CNCC2.C=CCCN.CC.CC/C=C/CN(C)C.CCCCC
InChIInChI=1S/C10H13N.C9H13N.C7H15N.C5H12.C4H9N.C2H6/c1-2-4-9-6-7-11-8-10(9)5-3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-4-5-6-7-8(2)3;1-3-5-4-2;1-2-3-4-5;1-2/h2-5,11H,1,6-8H2;5H,1-4,6-7H2;5-6H,4,7H2,1-3H3;3-5H2,1-2H3;2H,1,3-5H2;1-2H3/b;;6-5+;;;
InChIKeyIFHVBHPQVMIMMS-XRLKNDMWSA-N
MW568.98 g/mol
LogP9.38
Rot. Bonds7

About but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine

but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine (PubChem CID 142416991) has the molecular formula C37H68N4 and a molecular weight of 568.98 g/mol. Its IUPAC name is but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine.

Molecular Properties

Compound Namebut-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine
PubChem CID142416991
Molecular FormulaC37H68N4
Molecular Weight568.98 g/mol
Exact Mass568.54
IUPAC Namebut-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine
SMILESC1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CNCC2.C=CCCN.CC.CC/C=C/CN(C)C.CCCCC
InChIInChI=1S/C10H13N.C9H13N.C7H15N.C5H12.C4H9N.C2H6/c1-2-4-9-6-7-11-8-10(9)5-3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-4-5-6-7-8(2)3;1-3-5-4-2;1-2-3-4-5;1-2/h2-5,11H,1,6-8H2;5H,1-4,6-7H2;5-6H,4,7H2,1-3H3;3-5H2,1-2H3;2H,1,3-5H2;1-2H3/b;;6-5+;;;
InChIKeyIFHVBHPQVMIMMS-XRLKNDMWSA-N
XLogP9.38
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(cyclohex-2-en-1-ylideneamino)methyl]cyclohexa-1,3-dien-1-yl]methyl]-1-methylcyclohexa-2,4-dien-1-amine
CID 123382168
(Z)-N-methyl-1-[5-methyl-6-[(Z)-5-(1,2,3,6-tetrahydropyridin-5-yl)pent-4-enyl]cyclohexa-1,5-dien-1-yl]but-2-en-1-imine
CID 139353322
(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
CID 142416683
5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine
CID 178037072
N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine
CID 143342967

Frequently Asked Questions

What is the IUPAC name of but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine?
The IUPAC name of but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine (CID 142416991) is but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine.
What is the SMILES notation for but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine?
The canonical SMILES for but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine is C1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CNCC2.C=CCCN.CC.CC/C=C/CN(C)C.CCCCC.
What is the InChIKey of but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine?
The InChIKey is IFHVBHPQVMIMMS-XRLKNDMWSA-N. The full InChI is InChI=1S/C10H13N.C9H13N.C7H15N.C5H12.C4H9N.C2H6/c1-2-4-9-6-7-11-8-10(9)5-3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-4-5-6-7-8(2)3;1-3-5-4-2;1-2-3-4-5;1-2/h2-5,11H,1,6-8H2;5H,1-4,6-7H2;5-6H,4,7H2,1-3H3;3-5H2,1-2H3;2H,1,3-5H2;1-2H3/b;;6-5+;;;.
What are the key properties of but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine?
but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine has a molecular weight of 568.98 g/mol, XLogP of 9.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine is sourced from PubChem (CID 142416991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).