N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine

C22H39N — CID 146376750

IUPACN-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine
SMILESC=C=C/C(=C\C)C(=C)N(CCCCCCC(C)C)CC(C)(C)C
InChIInChI=1S/C22H39N/c1-9-15-21(10-2)20(5)23(18-22(6,7)8)17-14-12-11-13-16-19(3)4/h10,15,19H,1,5,11-14,16-18H2,2-4,6-8H3/b21-10+
InChIKeyNGVZGDKOYKAUNN-UFFVCSGVSA-N
MW317.56 g/mol
LogP6.74
Rot. Bonds11

About N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine

N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine (PubChem CID 146376750) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine
PubChem CID146376750
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC NameN-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine
SMILESC=C=C/C(=C\C)C(=C)N(CCCCCCC(C)C)CC(C)(C)C
InChIInChI=1S/C22H39N/c1-9-15-21(10-2)20(5)23(18-22(6,7)8)17-14-12-11-13-16-19(3)4/h10,15,19H,1,5,11-14,16-18H2,2-4,6-8H3/b21-10+
InChIKeyNGVZGDKOYKAUNN-UFFVCSGVSA-N
XLogP6.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-N-ethyl-7-methyloctan-1-amine
CID 138647215
zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)
CID 22117744
8-methyl-4-methylidenenona-1,2-diene
CID 174249080
2,11-dimethyl-5-propa-1,2-dienyldodec-4-ene
CID 91545599
1,1-bis(11-methyldodecyl)guanidine
CID 19826644
N-(2,2-dimethylpropyl)-N,4-dimethylpentan-1-amine
CID 90148563
N-(3,3-dimethylbut-1-en-2-yl)-8-methylnonan-1-amine
CID 166800769
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
7-methyl-N,N-dipropyloctan-1-amine
CID 140640733
15-methyl-N,N-dipropylhexadecan-1-amine
CID 139724040
17-methyl-N,N-bis(prop-2-enyl)octadecan-1-amine
CID 153323373

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine?
The IUPAC name of N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine (CID 146376750) is N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine.
What is the SMILES notation for N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine?
The canonical SMILES for N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine is C=C=C/C(=C\C)C(=C)N(CCCCCCC(C)C)CC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine?
The InChIKey is NGVZGDKOYKAUNN-UFFVCSGVSA-N. The full InChI is InChI=1S/C22H39N/c1-9-15-21(10-2)20(5)23(18-22(6,7)8)17-14-12-11-13-16-19(3)4/h10,15,19H,1,5,11-14,16-18H2,2-4,6-8H3/b21-10+.
What are the key properties of N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine?
N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine has a molecular weight of 317.56 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-N-[(3E)-3-ethylidenehexa-1,4,5-trien-2-yl]-7-methyloctan-1-amine is sourced from PubChem (CID 146376750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).