(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane

C21H40N2 — CID 144654834

IUPAC(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane
SMILESCC.CCC[C@@H](CCCC(C)C)N(C)C(C)C1=NC=CCC=C1
InChIInChI=1S/C19H34N2.C2H6/c1-6-11-18(13-10-12-16(2)3)21(5)17(4)19-14-8-7-9-15-20-19;1-2/h8-9,14-18H,6-7,10-13H2,1-5H3;1-2H3/t17?,18-;/m0./s1
InChIKeyIHGQBXBHECGUHH-SZOUEMSFSA-N
MW320.57 g/mol
LogP6.24
Rot. Bonds9

About (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane

(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane (PubChem CID 144654834) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane.

Molecular Properties

Compound Name(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane
PubChem CID144654834
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane
SMILESCC.CCC[C@@H](CCCC(C)C)N(C)C(C)C1=NC=CCC=C1
InChIInChI=1S/C19H34N2.C2H6/c1-6-11-18(13-10-12-16(2)3)21(5)17(4)19-14-8-7-9-15-20-19;1-2/h8-9,14-18H,6-7,10-13H2,1-5H3;1-2H3/t17?,18-;/m0./s1
InChIKeyIHGQBXBHECGUHH-SZOUEMSFSA-N
XLogP6.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(4-ethyl-3,4-dihydro-2H-pyrrol-5-yl)hexan-2-yl]-5-propan-2-yl-2,3-dihydropyrrole
CID 90816833
1-[5-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)hexan-2-yl]-5-propan-2-yl-2,3-dihydropyrrole
CID 90979611
N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
CID 91131011
N,3,8-trimethyl-N-[7-(2-methyl-3-methylideneheptyl)iminooct-2-en-2-yl]non-7-en-1-amine
CID 123241621
3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine
CID 123607960
(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine
CID 129210471
N,4-dimethyl-N-[(Z)-3-[(Z)-prop-1-enyl]iminohex-4-en-2-yl]cyclohexan-1-amine
CID 130459547
(E)-4-ethenylimino-3-ethyl-N,7-dimethyl-N-propyldec-2-en-2-amine
CID 139397148
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654738
ethane;4-ethyl-N-methyl-N-[(Z)-3-[(Z)-prop-1-enyl]iminohex-4-en-2-yl]cyclohexan-1-amine
CID 144654743
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-4-ethyl-N-methylcyclohexan-1-amine
CID 144654866
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654877

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane?
The IUPAC name of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane (CID 144654834) is (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane.
What is the SMILES notation for (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane?
The canonical SMILES for (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane is CC.CCC[C@@H](CCCC(C)C)N(C)C(C)C1=NC=CCC=C1.
What is the InChIKey of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane?
The InChIKey is IHGQBXBHECGUHH-SZOUEMSFSA-N. The full InChI is InChI=1S/C19H34N2.C2H6/c1-6-11-18(13-10-12-16(2)3)21(5)17(4)19-14-8-7-9-15-20-19;1-2/h8-9,14-18H,6-7,10-13H2,1-5H3;1-2H3/t17?,18-;/m0./s1.
What are the key properties of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane?
(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane has a molecular weight of 320.57 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane is sourced from PubChem (CID 144654834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).