N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine

C29H55N3 — CID 21396654

IUPACN'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine
SMILESCC(C)C1CC=C(CCC(CCC2=CCC(C(C)C)CC2)NCCCNCCCN)CC1
InChIInChI=1S/C29H55N3/c1-23(2)27-13-7-25(8-14-27)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26-9-15-28(16-10-26)24(3)4/h7,9,23-24,27-29,31-32H,5-6,8,10-22,30H2,1-4H3
InChIKeyOGJDPXHGMRIKMJ-UHFFFAOYSA-N
MW445.78 g/mol
LogP6.60
Rot. Bonds16

About N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine

N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine (PubChem CID 21396654) has the molecular formula C29H55N3 and a molecular weight of 445.78 g/mol. Its IUPAC name is N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine
PubChem CID21396654
Molecular FormulaC29H55N3
Molecular Weight445.78 g/mol
Exact Mass445.44
IUPAC NameN'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine
SMILESCC(C)C1CC=C(CCC(CCC2=CCC(C(C)C)CC2)NCCCNCCCN)CC1
InChIInChI=1S/C29H55N3/c1-23(2)27-13-7-25(8-14-27)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26-9-15-28(16-10-26)24(3)4/h7,9,23-24,27-29,31-32H,5-6,8,10-22,30H2,1-4H3
InChIKeyOGJDPXHGMRIKMJ-UHFFFAOYSA-N
XLogP6.60
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine with MolForge

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Related Compounds

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride
CID 90674841
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
Neopetrocyclamine B
CID 122177441
(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene
CID 163191573
{1-Allyl-1-[2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]but-3-en-1-yl}amine
CID 5018062
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
N-Ethyl-5-(1-(ethylamino)-1-methylethyl)-2-methyl-2-cyclohexen-1-amine
CID 375999
N-[[4-[(cyclohexylamino)methyl]cyclohex-3-en-1-yl]methyl]cyclohexanamine
CID 102745
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092
(E)-5-[(E)-2-fluoroprop-1-enyl]-N-[(Z)-hex-4-en-2-yl]-4-methylundec-9-en-1-amine
CID 135278063

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine (CID 21396654) is N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine is CC(C)C1CC=C(CCC(CCC2=CCC(C(C)C)CC2)NCCCNCCCN)CC1.
What is the InChIKey of N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine?
The InChIKey is OGJDPXHGMRIKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3/c1-23(2)27-13-7-25(8-14-27)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26-9-15-28(16-10-26)24(3)4/h7,9,23-24,27-29,31-32H,5-6,8,10-22,30H2,1-4H3.
What are the key properties of N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine?
N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine has a molecular weight of 445.78 g/mol, XLogP of 6.60, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 21396654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).