3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine

C20H39N3 — CID 129054006

IUPAC3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine
SMILESC=C/C(=C(\CN(C)C(CC(N)N)C(=C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H39N3/c1-11-15(19(4,5)6)16(20(7,8)9)13-23(10)17(14(2)3)12-18(21)22/h11,17-18H,1-2,12-13,21-22H2,3-10H3/b16-15-
InChIKeyHFIGRYJDYBVWQV-NXVVXOECSA-N
MW321.55 g/mol
LogP4.07
Rot. Bonds7

About 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine

3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine (PubChem CID 129054006) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine.

Molecular Properties

Compound Name3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine
PubChem CID129054006
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine
SMILESC=C/C(=C(\CN(C)C(CC(N)N)C(=C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H39N3/c1-11-15(19(4,5)6)16(20(7,8)9)13-23(10)17(14(2)3)12-18(21)22/h11,17-18H,1-2,12-13,21-22H2,3-10H3/b16-15-
InChIKeyHFIGRYJDYBVWQV-NXVVXOECSA-N
XLogP4.07
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N'-diethyl-N'-[(5E,11Z,13E)-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-yl]propane-1,3-diamine
CID 170059178
(Z,4E)-5-N-(4-ethyl-4-methylhexan-2-yl)-4-prop-2-enylidenehex-2-ene-1,5-diamine
CID 89153900
N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine
CID 89304734
N-[(2Z,4E,6Z)-4-ethylidene-5-methylnona-2,6-dien-5-yl]-4,4-dimethylcyclohex-2-en-1-amine
CID 126729033
(4E,6Z)-1-N'-butan-2-yl-1-N-cyclopropyl-3-N,3-N,4-trimethylnona-4,6,8-triene-1,1,3-triamine
CID 134270284
2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine
CID 134286359
2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine
CID 134525712
(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine
CID 135158350
[(2R)-1-(2,2-dimethylpropyl)-3-[(2E,5Z,7Z)-nona-2,5,7-trien-2-yl]aziridin-2-yl]methanamine
CID 135280828
N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine
CID 139470679
(2Z)-2-ethylidene-1-N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]-1-N-methylpentane-1,3-diamine
CID 139542394
N-[[1-[(butan-2-ylamino)methyl]-2-methylcyclopenta-2,4-dien-1-yl]methyl]butan-2-amine
CID 140101516

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine?
The IUPAC name of 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine (CID 129054006) is 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine.
What is the SMILES notation for 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine?
The canonical SMILES for 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine is C=C/C(=C(\CN(C)C(CC(N)N)C(=C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine?
The InChIKey is HFIGRYJDYBVWQV-NXVVXOECSA-N. The full InChI is InChI=1S/C20H39N3/c1-11-15(19(4,5)6)16(20(7,8)9)13-23(10)17(14(2)3)12-18(21)22/h11,17-18H,1-2,12-13,21-22H2,3-10H3/b16-15-.
What are the key properties of 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine?
3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine has a molecular weight of 321.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine is sourced from PubChem (CID 129054006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).