N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne

C30H67N — CID 142990160

IUPACN,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne
SMILESC#CC.C=CC(C)CCCC(CCC)CCN(C)C[C@@H](C)CC.CC.CC.CC.CC
InChIInChI=1S/C19H39N.C3H4.4C2H6/c1-7-11-19(13-10-12-17(4)8-2)14-15-20(6)16-18(5)9-3;1-3-2;4*1-2/h8,17-19H,2,7,9-16H2,1,3-6H3;1H,2H3;4*1-2H3/t17?,18-,19?;;;;;/m0...../s1
InChIKeyKKPYUNVESSYAQU-SSXFSQKPSA-N
MW441.87 g/mol
LogP10.51
Rot. Bonds13

About N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne

N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne (PubChem CID 142990160) has the molecular formula C30H67N and a molecular weight of 441.87 g/mol. Its IUPAC name is N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne.

Molecular Properties

Compound NameN,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne
PubChem CID142990160
Molecular FormulaC30H67N
Molecular Weight441.87 g/mol
Exact Mass441.53
IUPAC NameN,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne
SMILESC#CC.C=CC(C)CCCC(CCC)CCN(C)C[C@@H](C)CC.CC.CC.CC.CC
InChIInChI=1S/C19H39N.C3H4.4C2H6/c1-7-11-19(13-10-12-17(4)8-2)14-15-20(6)16-18(5)9-3;1-3-2;4*1-2/h8,17-19H,2,7,9-16H2,1,3-6H3;1H,2H3;4*1-2H3/t17?,18-,19?;;;;;/m0...../s1
InChIKeyKKPYUNVESSYAQU-SSXFSQKPSA-N
XLogP10.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-N-methyl-N-(2-methylbutyl)pentan-1-amine
CID 65011302
3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane
CID 163391966
N-(3-bromopropyl)-N,2-dimethylbutan-1-amine
CID 61288758
3-methyl-7-propylundecane
CID 123449834
(3R,7S)-3,7,11-trimethyldodec-1-ene
CID 25113592
acetylene;3-methylhept-1-ene;propane
CID 144520771
(2S)-N,N,N',2,3-pentamethyl-N'-[(2R)-2-methylbutyl]pentane-1,5-diamine
CID 170265960
ethane;2-methylpentane;prop-1-yne
CID 143374502
3,6,7,10-tetramethyldodec-1-ene
CID 143243689
N-ethyl-2-methyl-N-propylbut-3-en-1-amine
CID 143574283
3,8-dimethylnon-1-ene
CID 54356105
butane;3,6-dimethylocta-1,7-diene;ethane;propane
CID 144723339

Frequently Asked Questions

What is the IUPAC name of N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne?
The IUPAC name of N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne (CID 142990160) is N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne.
What is the SMILES notation for N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne?
The canonical SMILES for N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne is C#CC.C=CC(C)CCCC(CCC)CCN(C)C[C@@H](C)CC.CC.CC.CC.CC.
What is the InChIKey of N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne?
The InChIKey is KKPYUNVESSYAQU-SSXFSQKPSA-N. The full InChI is InChI=1S/C19H39N.C3H4.4C2H6/c1-7-11-19(13-10-12-17(4)8-2)14-15-20(6)16-18(5)9-3;1-3-2;4*1-2/h8,17-19H,2,7,9-16H2,1,3-6H3;1H,2H3;4*1-2H3/t17?,18-,19?;;;;;/m0...../s1.
What are the key properties of N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne?
N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne has a molecular weight of 441.87 g/mol, XLogP of 10.51, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dimethyl-N-[(2S)-2-methylbutyl]-3-propylnon-8-en-1-amine;ethane;prop-1-yne is sourced from PubChem (CID 142990160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).