N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine

C33H55N3 — CID 90674858

IUPACN'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine
SMILESCC(C)(C)c1ccc(CCCC(CCCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1
InChIInChI=1S/C33H55N3/c1-32(2,3)29-19-15-27(16-20-29)11-7-13-31(36-26-10-25-35-24-9-23-34)14-8-12-28-17-21-30(22-18-28)33(4,5)6/h15-22,31,35-36H,7-14,23-26,34H2,1-6H3
InChIKeyKDROWGUQUPVDLY-UHFFFAOYSA-N
MW493.82 g/mol
LogP6.91
Rot. Bonds16

About N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine

N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine (PubChem CID 90674858) has the molecular formula C33H55N3 and a molecular weight of 493.82 g/mol. Its IUPAC name is N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine
PubChem CID90674858
Molecular FormulaC33H55N3
Molecular Weight493.82 g/mol
Exact Mass493.44
IUPAC NameN'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine
SMILESCC(C)(C)c1ccc(CCCC(CCCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1
InChIInChI=1S/C33H55N3/c1-32(2,3)29-19-15-27(16-20-29)11-7-13-31(36-26-10-25-35-24-9-23-34)14-8-12-28-17-21-30(22-18-28)33(4,5)6/h15-22,31,35-36H,7-14,23-26,34H2,1-6H3
InChIKeyKDROWGUQUPVDLY-UHFFFAOYSA-N
XLogP6.91
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 56.91
H-Bond Donors ≤ 53
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-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
CID 90674856
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
N-(3-aminopropyl)-5-(4-tert-butylphenyl)pentanamide
CID 119406266
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
6-(4-tert-butylphenyl)-2-methylhexan-3-amine
CID 64504626
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
N'-(6-phenylhexan-3-yl)ethane-1,2-diamine
CID 71061994
1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene
CID 64509236
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine (CID 90674858) is N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine is CC(C)(C)c1ccc(CCCC(CCCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1.
What is the InChIKey of N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine?
The InChIKey is KDROWGUQUPVDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3/c1-32(2,3)29-19-15-27(16-20-29)11-7-13-31(36-26-10-25-35-24-9-23-34)14-8-12-28-17-21-30(22-18-28)33(4,5)6/h15-22,31,35-36H,7-14,23-26,34H2,1-6H3.
What are the key properties of N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine?
N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine has a molecular weight of 493.82 g/mol, XLogP of 6.91, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 90674858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).