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

C13H21ClN2O — CID 115202949

IUPACN'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCCOc1ccc(NCCC(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-3-17-13-5-4-11(8-12(13)14)16-7-6-10(2)9-15/h4-5,8,10,16H,3,6-7,9,15H2,1-2H3
InChIKeyFIMBRMLESUTJIU-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.14
Rot. Bonds7

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

N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine (PubChem CID 115202949) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
PubChem CID115202949
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCCOc1ccc(NCCC(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-3-17-13-5-4-11(8-12(13)14)16-7-6-10(2)9-15/h4-5,8,10,16H,3,6-7,9,15H2,1-2H3
InChIKeyFIMBRMLESUTJIU-UHFFFAOYSA-N
XLogP3.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.14
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-methylpropane-1,3-diamine
CID 115198257
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
4-(3-chloro-4-ethoxyanilino)butanenitrile
CID 115231438
N'-(4-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202913
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-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599
2-(3-chloro-4-ethoxyanilino)-N-propylacetamide
CID 87029646
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine (CID 115202949) is N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine is CCOc1ccc(NCCC(C)CN)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
The InChIKey is FIMBRMLESUTJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-3-17-13-5-4-11(8-12(13)14)16-7-6-10(2)9-15/h4-5,8,10,16H,3,6-7,9,15H2,1-2H3.
What are the key properties of N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.14, 7 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-methylbutane-1,4-diamine is sourced from PubChem (CID 115202949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).