N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane

C16H37N — CID 176957810

IUPACN-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane
SMILESC=CCCN(CCC)CC(C)(C)C.CC.CC
InChIInChI=1S/C12H25N.2C2H6/c1-6-8-10-13(9-7-2)11-12(3,4)5;2*1-2/h6H,1,7-11H2,2-5H3;2*1-2H3
InChIKeyXZMDNMFNCNBEEE-UHFFFAOYSA-N
MW243.48 g/mol
LogP5.37
Rot. Bonds6

About N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane

N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane (PubChem CID 176957810) has the molecular formula C16H37N and a molecular weight of 243.48 g/mol. Its IUPAC name is N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane.

Molecular Properties

Compound NameN-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane
PubChem CID176957810
Molecular FormulaC16H37N
Molecular Weight243.48 g/mol
Exact Mass243.29
IUPAC NameN-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane
SMILESC=CCCN(CCC)CC(C)(C)C.CC.CC
InChIInChI=1S/C12H25N.2C2H6/c1-6-8-10-13(9-7-2)11-12(3,4)5;2*1-2/h6H,1,7-11H2,2-5H3;2*1-2H3
InChIKeyXZMDNMFNCNBEEE-UHFFFAOYSA-N
XLogP5.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Buten-1-amine, N,N-diethyl-
CID 559299
N-but-3-enyl-N-methylbut-3-en-1-amine
CID 13774522
N,N,2,2-tetramethylbut-3-en-1-amine
CID 57566404
3-Buten-1-amine, n-butyl-N-methyl-
CID 547050
Dipropylamine, N-(3-butenyl)-
CID 574990
3-Buten-1-amine, N,N-dibutyl-
CID 588287
N,N-diethyl-2-methylbut-3-en-1-amine
CID 12610267
2,2-dimethyl-N,N-bis(prop-2-enyl)propan-1-amine
CID 18710931
(E)-N,N-bis[(E)-hex-3-enyl]hex-3-en-1-amine
CID 21440799
N-ethyl-N-prop-2-enylbut-3-en-1-amine
CID 22102265
N,N-bis(hex-3-enyl)hex-3-en-1-amine
CID 54331005
N-but-3-enyl-N,2,2-trimethylpropan-1-amine
CID 57591313

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane?
The IUPAC name of N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane (CID 176957810) is N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane.
What is the SMILES notation for N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane?
The canonical SMILES for N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane is C=CCCN(CCC)CC(C)(C)C.CC.CC.
What is the InChIKey of N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane?
The InChIKey is XZMDNMFNCNBEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.2C2H6/c1-6-8-10-13(9-7-2)11-12(3,4)5;2*1-2/h6H,1,7-11H2,2-5H3;2*1-2H3.
What are the key properties of N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane?
N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane has a molecular weight of 243.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane is sourced from PubChem (CID 176957810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).