1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol

C14H21ClN2O — CID 107403783

IUPAC1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2cc(Cl)ccc2CN)CC1
InChIInChI=1S/C14H21ClN2O/c1-14(18)5-2-7-17(8-6-14)13-9-12(15)4-3-11(13)10-16/h3-4,9,18H,2,5-8,10,16H2,1H3
InChIKeyXGTFHPPVTNWOAX-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.54
Rot. Bonds2

About 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol

1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol (PubChem CID 107403783) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol
PubChem CID107403783
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2cc(Cl)ccc2CN)CC1
InChIInChI=1S/C14H21ClN2O/c1-14(18)5-2-7-17(8-6-14)13-9-12(15)4-3-11(13)10-16/h3-4,9,18H,2,5-8,10,16H2,1H3
InChIKeyXGTFHPPVTNWOAX-UHFFFAOYSA-N
XLogP2.54
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol (CID 107403783) is 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol is CC1(O)CCCN(c2cc(Cl)ccc2CN)CC1.
What is the InChIKey of 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol?
The InChIKey is XGTFHPPVTNWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-14(18)5-2-7-17(8-6-14)13-9-12(15)4-3-11(13)10-16/h3-4,9,18H,2,5-8,10,16H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol?
1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol has a molecular weight of 268.79 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107403783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).