2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine

C12H19ClN2O — CID 116501809

IUPAC2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
SMILESCOCC(C)C(CN)Nc1ccccc1Cl
InChIInChI=1S/C12H19ClN2O/c1-9(8-16-2)12(7-14)15-11-6-4-3-5-10(11)13/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeySVBDVKUTAIBNQQ-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.36
Rot. Bonds6

About 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine

2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine (PubChem CID 116501809) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
PubChem CID116501809
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
SMILESCOCC(C)C(CN)Nc1ccccc1Cl
InChIInChI=1S/C12H19ClN2O/c1-9(8-16-2)12(7-14)15-11-6-4-3-5-10(11)13/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeySVBDVKUTAIBNQQ-UHFFFAOYSA-N
XLogP2.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(2-chlorophenyl)-3-methylpentane-1,2-diamine
CID 65379401
2-N-(2-chlorophenyl)-3-ethylpentane-1,2-diamine
CID 65377307
2-chloro-N-(1-methoxypropan-2-yl)aniline
CID 62535626
2-(2-chloroanilino)-4-methoxy-3-methylbutanamide
CID 116501929
2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
CID 107619605
2-N-(2-chlorophenyl)butane-1,2-diamine
CID 65377716
N-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 65377098
2-[(1-amino-3-methylbutan-2-yl)amino]phenol
CID 105448271
N,1-bis(2-chlorophenyl)ethane-1,2-diamine
CID 65377297
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline
CID 70502899
3-chloro-2-fluoro-N-(1-methoxypropan-2-yl)aniline
CID 62535633

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine (CID 116501809) is 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine is COCC(C)C(CN)Nc1ccccc1Cl.
What is the InChIKey of 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
The InChIKey is SVBDVKUTAIBNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9(8-16-2)12(7-14)15-11-6-4-3-5-10(11)13/h3-6,9,12,15H,7-8,14H2,1-2H3.
What are the key properties of 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine is sourced from PubChem (CID 116501809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).