N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C13H18ClN3O — CID 125422362

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCOc1ccc(CNC2=NCCCCN2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-18-12-5-4-10(8-11(12)14)9-17-13-15-6-2-3-7-16-13/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16,17)
InChIKeyTYZSMAZAZJVPGV-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.18
Rot. Bonds3

About N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 125422362) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID125422362
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCOc1ccc(CNC2=NCCCCN2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-18-12-5-4-10(8-11(12)14)9-17-13-15-6-2-3-7-16-13/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16,17)
InChIKeyTYZSMAZAZJVPGV-UHFFFAOYSA-N
XLogP2.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 125422362) is N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is COc1ccc(CNC2=NCCCCN2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is TYZSMAZAZJVPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-18-12-5-4-10(8-11(12)14)9-17-13-15-6-2-3-7-16-13/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16,17).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 267.76 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 125422362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).