N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine

C20H36N2 — CID 177055261

IUPACN-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine
SMILESC=C(/C=C(/CC)N=C(C)C)N(C1CCCCC1)[C@@H](C)CCC
InChIInChI=1S/C20H36N2/c1-7-12-17(5)22(20-13-10-9-11-14-20)18(6)15-19(8-2)21-16(3)4/h15,17,20H,6-14H2,1-5H3/b19-15-/t17-/m0/s1
InChIKeyAHMJYMBDLBFOJX-STZPCZCHSA-N
MW304.52 g/mol
LogP6.10
Rot. Bonds8

About N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine

N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine (PubChem CID 177055261) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine.

Molecular Properties

Compound NameN-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine
PubChem CID177055261
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC NameN-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine
SMILESC=C(/C=C(/CC)N=C(C)C)N(C1CCCCC1)[C@@H](C)CCC
InChIInChI=1S/C20H36N2/c1-7-12-17(5)22(20-13-10-9-11-14-20)18(6)15-19(8-2)21-16(3)4/h15,17,20H,6-14H2,1-5H3/b19-15-/t17-/m0/s1
InChIKeyAHMJYMBDLBFOJX-STZPCZCHSA-N
XLogP6.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(1-Butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium
CID 123353382
ethane;N-[(Z)-4-(4-hexylpiperazin-1-yl)pent-2-en-2-yl]propan-2-imine
CID 143378329
(Z)-8-ethenylimino-N-[(2E)-2-ethylidene-3-methylidenepentyl]-N-[(3E)-5-methylhexa-1,3-dien-3-yl]non-6-en-2-amine
CID 156487774
(2Z,3Z)-2-butan-2-ylidene-3-[(Z)-but-2-enylidene]-N-[(Z)-2-[(Z)-2-(ethylideneamino)ethenyl]pent-2-enyl]-N-methylcyclohexan-1-amine
CID 173795817
Cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium
CID 174071485
ethane;N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine
CID 177055260
ethane;N-(2-methylprop-2-enyl)-N-[(Z)-3-(propan-2-ylideneamino)pent-2-enyl]cyclohexanamine
CID 177055367
N-[(Z)-4-(4-hexylpiperazin-1-yl)pent-2-en-2-yl]propan-2-imine
CID 143378330
N-(2-methylprop-2-enyl)-N-[(Z)-3-(propan-2-ylideneamino)pent-2-enyl]cyclohexanamine
CID 177055368
propan-2-yl-[(1Z)-2,2,2-trideuterio-1-[1-methyl-6-[N-propan-2-yl-C-(trideuteriomethyl)carbonimidoyl]-2-pyridinylidene]ethyl]azanide
CID 177442783

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine?
The IUPAC name of N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine (CID 177055261) is N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine.
What is the SMILES notation for N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine?
The canonical SMILES for N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine is C=C(/C=C(/CC)N=C(C)C)N(C1CCCCC1)[C@@H](C)CCC.
What is the InChIKey of N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine?
The InChIKey is AHMJYMBDLBFOJX-STZPCZCHSA-N. The full InChI is InChI=1S/C20H36N2/c1-7-12-17(5)22(20-13-10-9-11-14-20)18(6)15-19(8-2)21-16(3)4/h15,17,20H,6-14H2,1-5H3/b19-15-/t17-/m0/s1.
What are the key properties of N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine?
N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine has a molecular weight of 304.52 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine is sourced from PubChem (CID 177055261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).