1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine

C22H36N2 — CID 145280061

IUPAC1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine
SMILESC=CCC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(NC)c1
InChIInChI=1S/C22H36N2/c1-6-10-18(4)19-13-14-22(21(15-19)23-5)24(16-17(2)3)20-11-8-7-9-12-20/h6,13-15,17-18,20,23H,1,7-12,16H2,2-5H3
InChIKeyPPADQEIAQUCHBJ-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.20
Rot. Bonds8

About 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine

1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine (PubChem CID 145280061) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine
PubChem CID145280061
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine
SMILESC=CCC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(NC)c1
InChIInChI=1S/C22H36N2/c1-6-10-18(4)19-13-14-22(21(15-19)23-5)24(16-17(2)3)20-11-8-7-9-12-20/h6,13-15,17-18,20,23H,1,7-12,16H2,2-5H3
InChIKeyPPADQEIAQUCHBJ-UHFFFAOYSA-N
XLogP6.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
CID 135171991
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate
CID 153475925
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
CID 145280080

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine (CID 145280061) is 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine is C=CCC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(NC)c1.
What is the InChIKey of 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine?
The InChIKey is PPADQEIAQUCHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2/c1-6-10-18(4)19-13-14-22(21(15-19)23-5)24(16-17(2)3)20-11-8-7-9-12-20/h6,13-15,17-18,20,23H,1,7-12,16H2,2-5H3.
What are the key properties of 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine?
1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine has a molecular weight of 328.54 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 145280061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).