N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine

C12H19ClN2O — CID 115198257

IUPACN'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
SMILESCCOc1ccc(NCC(C)CN)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-3-16-12-5-4-10(6-11(12)13)15-8-9(2)7-14/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyMMJPEAMNUKYHIA-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.75
Rot. Bonds6

About N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine

N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine (PubChem CID 115198257) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
PubChem CID115198257
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
SMILESCCOc1ccc(NCC(C)CN)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-3-16-12-5-4-10(6-11(12)13)15-8-9(2)7-14/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyMMJPEAMNUKYHIA-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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

N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202949
N-(4-ethoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202314
N'-(4-chloro-3-fluorophenyl)-2-methylpropane-1,3-diamine
CID 130604425
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
4-(3-chloro-4-ethoxyanilino)butanenitrile
CID 115231438
3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917788
3-amino-N-(3-chloro-4-ethoxyphenyl)-2,2-dimethylpropanamide
CID 81489227
3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
CID 116501045
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599
1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 83960372

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine?
The IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine (CID 115198257) is N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine?
The canonical SMILES for N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine is CCOc1ccc(NCC(C)CN)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine?
The InChIKey is MMJPEAMNUKYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-16-12-5-4-10(6-11(12)13)15-8-9(2)7-14/h4-6,9,15H,3,7-8,14H2,1-2H3.
What are the key properties of N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine?
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 115198257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).