1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine

C26H36N2 — CID 10499793

IUPAC1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine
SMILESc1ccc(Nc2ccccc2NCCCCCCCC2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C26H36N2/c1(2-5-11-22-19-21-16-17-23(22)20-21)3-10-18-27-25-14-8-9-15-26(25)28-24-12-6-4-7-13-24/h4,6-9,12-15,21-23,27-28H,1-3,5,10-11,16-20H2/t21-,22?,23-/m1/s1
InChIKeyTWDVLJDJVJTTDV-OJVMETQDSA-N
MW376.59 g/mol
LogP7.62
Rot. Bonds11

About 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine

1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine (PubChem CID 10499793) has the molecular formula C26H36N2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine
PubChem CID10499793
Molecular FormulaC26H36N2
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine
SMILESc1ccc(Nc2ccccc2NCCCCCCCC2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C26H36N2/c1(2-5-11-22-19-21-16-17-23(22)20-21)3-10-18-27-25-14-8-9-15-26(25)28-24-12-6-4-7-13-24/h4,6-9,12-15,21-23,27-28H,1-3,5,10-11,16-20H2/t21-,22?,23-/m1/s1
InChIKeyTWDVLJDJVJTTDV-OJVMETQDSA-N
XLogP7.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine with MolForge

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylaniline
CID 79554012
1-(2-bicyclo[2.2.1]heptanylmethyl)-N-phenylimidazol-2-amine
CID 106572452
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-tert-butylaniline
CID 79551827
2-(2-deuterio-2-phenylethyl)bicyclo[2.2.1]heptane
CID 101152696
N-[3-(2-bicyclo[2.2.1]heptanyl)propyl]-2-methylpropan-2-amine
CID 79563092
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-chloroaniline
CID 79554670
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
CID 79554177
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-3-methylaniline
CID 114252026

Frequently Asked Questions

What is the IUPAC name of 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine?
The IUPAC name of 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine (CID 10499793) is 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine is c1ccc(Nc2ccccc2NCCCCCCCC2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine?
The InChIKey is TWDVLJDJVJTTDV-OJVMETQDSA-N. The full InChI is InChI=1S/C26H36N2/c1(2-5-11-22-19-21-16-17-23(22)20-21)3-10-18-27-25-14-8-9-15-26(25)28-24-12-6-4-7-13-24/h4,6-9,12-15,21-23,27-28H,1-3,5,10-11,16-20H2/t21-,22?,23-/m1/s1.
What are the key properties of 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine?
1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine has a molecular weight of 376.59 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]heptyl]-2-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 10499793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).