1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine

C12H19ClN2O — CID 83960372

IUPAC1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCOc1ccc(NCC(N)C(C)C)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-8(2)11(14)7-15-9-4-5-12(16-3)10(13)6-9/h4-6,8,11,15H,7,14H2,1-3H3
InChIKeyKJJKAXREHNTDSM-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.74
Rot. Bonds5

About 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine

1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine (PubChem CID 83960372) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
PubChem CID83960372
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCOc1ccc(NCC(N)C(C)C)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-8(2)11(14)7-15-9-4-5-12(16-3)10(13)6-9/h4-6,8,11,15H,7,14H2,1-3H3
InChIKeyKJJKAXREHNTDSM-UHFFFAOYSA-N
XLogP2.74
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
CID 114270442
3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
CID 54798696
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol
CID 60897079
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
1-(3-chloro-4-methoxyanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60899181
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987378
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine (CID 83960372) is 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine is COc1ccc(NCC(N)C(C)C)cc1Cl.
What is the InChIKey of 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine?
The InChIKey is KJJKAXREHNTDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-8(2)11(14)7-15-9-4-5-12(16-3)10(13)6-9/h4-6,8,11,15H,7,14H2,1-3H3.
What are the key properties of 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine?
1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83960372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).