N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine

C42H89N7 — CID 161327907

IUPACN-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine
SMILESC=C(CC)NCCCC(C)C.C=C(CCCCC)NCCCC(C)C.C=C(NCCCC(C)C)N(C)C.CC(C)CCCNC1=NCCN1
InChIInChI=1S/C13H27N.C10H22N2.C10H21N.C9H19N3/c1-5-6-7-10-13(4)14-11-8-9-12(2)3;1-9(2)7-6-8-11-10(3)12(4)5;1-5-10(4)11-8-6-7-9(2)3;1-8(2)4-3-5-10-9-11-6-7-12-9/h12,14H,4-11H2,1-3H3;9,11H,3,6-8H2,1-2,4-5H3;9,11H,4-8H2,1-3H3;8H,3-7H2,1-2H3,(H2,10,11,12)
InChIKeyVLACHOBREOVRQR-UHFFFAOYSA-N
MW692.22 g/mol
LogP10.06
Rot. Bonds25

About N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine

N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine (PubChem CID 161327907) has the molecular formula C42H89N7 and a molecular weight of 692.22 g/mol. Its IUPAC name is N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine
PubChem CID161327907
Molecular FormulaC42H89N7
Molecular Weight692.22 g/mol
Exact Mass691.72
IUPAC NameN-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine
SMILESC=C(CC)NCCCC(C)C.C=C(CCCCC)NCCCC(C)C.C=C(NCCCC(C)C)N(C)C.CC(C)CCCNC1=NCCN1
InChIInChI=1S/C13H27N.C10H22N2.C10H21N.C9H19N3/c1-5-6-7-10-13(4)14-11-8-9-12(2)3;1-9(2)7-6-8-11-10(3)12(4)5;1-5-10(4)11-8-6-7-9(2)3;1-8(2)4-3-5-10-9-11-6-7-12-9/h12,14H,4-11H2,1-3H3;9,11H,3,6-8H2,1-2,4-5H3;9,11H,4-8H2,1-3H3;8H,3-7H2,1-2H3,(H2,10,11,12)
InChIKeyVLACHOBREOVRQR-UHFFFAOYSA-N
XLogP10.06
TPSA75.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.22
LogP ≤ 510.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine?
The IUPAC name of N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine (CID 161327907) is N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine.
What is the SMILES notation for N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine?
The canonical SMILES for N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine is C=C(CC)NCCCC(C)C.C=C(CCCCC)NCCCC(C)C.C=C(NCCCC(C)C)N(C)C.CC(C)CCCNC1=NCCN1.
What is the InChIKey of N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine?
The InChIKey is VLACHOBREOVRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C10H22N2.C10H21N.C9H19N3/c1-5-6-7-10-13(4)14-11-8-9-12(2)3;1-9(2)7-6-8-11-10(3)12(4)5;1-5-10(4)11-8-6-7-9(2)3;1-8(2)4-3-5-10-9-11-6-7-12-9/h12,14H,4-11H2,1-3H3;9,11H,3,6-8H2,1-2,4-5H3;9,11H,4-8H2,1-3H3;8H,3-7H2,1-2H3,(H2,10,11,12).
What are the key properties of N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine?
N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine has a molecular weight of 692.22 g/mol, XLogP of 10.06, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-4-methylpentan-1-amine;1-N',1-N'-dimethyl-1-N-(4-methylpentyl)ethene-1,1-diamine;N-(4-methylpentyl)-4,5-dihydro-1H-imidazol-2-amine;N-(4-methylpentyl)hept-1-en-2-amine is sourced from PubChem (CID 161327907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).