2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine

C35H49ClN2 — CID 175590458

IUPAC2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)c(Cl)c(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C35H49ClN2/c1-22-14-29(37)31(36)30(15-22)38(27-18-23(32(2,3)4)16-24(19-27)33(5,6)7)28-20-25(34(8,9)10)17-26(21-28)35(11,12)13/h14-21H,37H2,1-13H3
InChIKeyVTFMSSSOVLNYPC-UHFFFAOYSA-N
MW533.24 g/mol
LogP10.89
Rot. Bonds3

About 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine

2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine (PubChem CID 175590458) has the molecular formula C35H49ClN2 and a molecular weight of 533.24 g/mol. Its IUPAC name is 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
PubChem CID175590458
Molecular FormulaC35H49ClN2
Molecular Weight533.24 g/mol
Exact Mass532.36
IUPAC Name2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)c(Cl)c(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C35H49ClN2/c1-22-14-29(37)31(36)30(15-22)38(27-18-23(32(2,3)4)16-24(19-27)33(5,6)7)28-20-25(34(8,9)10)17-26(21-28)35(11,12)13/h14-21H,37H2,1-13H3
InChIKeyVTFMSSSOVLNYPC-UHFFFAOYSA-N
XLogP10.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.24
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine (CID 175590458) is 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine is Cc1cc(N)c(Cl)c(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
The InChIKey is VTFMSSSOVLNYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClN2/c1-22-14-29(37)31(36)30(15-22)38(27-18-23(32(2,3)4)16-24(19-27)33(5,6)7)28-20-25(34(8,9)10)17-26(21-28)35(11,12)13/h14-21H,37H2,1-13H3.
What are the key properties of 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine has a molecular weight of 533.24 g/mol, XLogP of 10.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 175590458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).