3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine

C13H21ClN2O — CID 63225677

IUPAC3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCOc1ccc(Cl)cc1CN(C)C(C)CCN
InChIInChI=1S/C13H21ClN2O/c1-10(6-7-15)16(2)9-11-8-12(14)4-5-13(11)17-3/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyKRAZCSGTKMPJFJ-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.52
Rot. Bonds6

About 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine

3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine (PubChem CID 63225677) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
PubChem CID63225677
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCOc1ccc(Cl)cc1CN(C)C(C)CCN
InChIInChI=1S/C13H21ClN2O/c1-10(6-7-15)16(2)9-11-8-12(14)4-5-13(11)17-3/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyKRAZCSGTKMPJFJ-UHFFFAOYSA-N
XLogP2.52
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
3-N-[(2,4-dichlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040409
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813
3-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040350
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615125
3-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040436
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 61413472
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107828
[2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 60921813
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-amine
CID 63561705

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine (CID 63225677) is 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine is COc1ccc(Cl)cc1CN(C)C(C)CCN.
What is the InChIKey of 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is KRAZCSGTKMPJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10(6-7-15)16(2)9-11-8-12(14)4-5-13(11)17-3/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 63225677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).