N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine

C28H47N3 — CID 142579747

IUPACN'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine
SMILESCCCCCCCCn1cc(C(CCNCCCN)C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H47N3/c1-2-3-4-5-6-12-22-31-23-27(26-16-10-11-17-28(26)31)25(18-21-30-20-13-19-29)24-14-8-7-9-15-24/h10-11,16-17,23-25,30H,2-9,12-15,18-22,29H2,1H3
InChIKeyVEWNSQJDEHRPHR-UHFFFAOYSA-N
MW425.71 g/mol
LogP6.99
Rot. Bonds15

About N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine

N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine (PubChem CID 142579747) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine
PubChem CID142579747
Molecular FormulaC28H47N3
Molecular Weight425.71 g/mol
Exact Mass425.38
IUPAC NameN'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine
SMILESCCCCCCCCn1cc(C(CCNCCCN)C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H47N3/c1-2-3-4-5-6-12-22-31-23-27(26-16-10-11-17-28(26)31)25(18-21-30-20-13-19-29)24-14-8-7-9-15-24/h10-11,16-17,23-25,30H,2-9,12-15,18-22,29H2,1H3
InChIKeyVEWNSQJDEHRPHR-UHFFFAOYSA-N
XLogP6.99
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(1-cyclohexylindol-3-yl)-3-cyclopentylpropyl]propane-1,3-diamine
CID 142579659
N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine
CID 166691469
2-cyclopentyl-2-(1-methylindol-3-yl)ethanamine
CID 10633946
N'-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-pyridin-3-ylpropyl]propane-1,3-diamine;hydrochloride
CID 162459905
2-(1-ethylindol-3-yl)-2-(1-ethylpiperidin-4-yl)ethanamine
CID 83976864
2-(4-methylcyclohexyl)-2-(1-methylindol-3-yl)ethanamine
CID 83976772
3-(3-bromoindol-1-yl)-N-propylpropan-1-amine
CID 62804653
N-[(2R)-2-cyclohexyl-2-phenylethyl]butan-1-amine
CID 125466458
N-(3,3-diphenylpropyl)octadecan-1-amine
CID 57060547
2-(1-butylindol-3-yl)propanedioyl dichloride
CID 156786445
N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]dodecan-1-amine
CID 71546960
(3R)-3-cyclohexyl-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93299629

Frequently Asked Questions

What is the IUPAC name of N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine (CID 142579747) is N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine is CCCCCCCCn1cc(C(CCNCCCN)C2CCCCC2)c2ccccc21.
What is the InChIKey of N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine?
The InChIKey is VEWNSQJDEHRPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3/c1-2-3-4-5-6-12-22-31-23-27(26-16-10-11-17-28(26)31)25(18-21-30-20-13-19-29)24-14-8-7-9-15-24/h10-11,16-17,23-25,30H,2-9,12-15,18-22,29H2,1H3.
What are the key properties of N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine?
N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine has a molecular weight of 425.71 g/mol, XLogP of 6.99, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-cyclohexyl-3-(1-octylindol-3-yl)propyl]propane-1,3-diamine is sourced from PubChem (CID 142579747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).