[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol

C17H27ClN2O — CID 114853905

IUPAC[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
SMILESCC(C)NCc1cc(Cl)ccc1N1CCCCCC1CO
InChIInChI=1S/C17H27ClN2O/c1-13(2)19-11-14-10-15(18)7-8-17(14)20-9-5-3-4-6-16(20)12-21/h7-8,10,13,16,19,21H,3-6,9,11-12H2,1-2H3
InChIKeyHBBSDTAARWSMJE-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.58
Rot. Bonds5

About [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol

[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol (PubChem CID 114853905) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
PubChem CID114853905
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
SMILESCC(C)NCc1cc(Cl)ccc1N1CCCCCC1CO
InChIInChI=1S/C17H27ClN2O/c1-13(2)19-11-14-10-15(18)7-8-17(14)20-9-5-3-4-6-16(20)12-21/h7-8,10,13,16,19,21H,3-6,9,11-12H2,1-2H3
InChIKeyHBBSDTAARWSMJE-UHFFFAOYSA-N
XLogP3.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848729
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635482
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
CID 114853911
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635458
N-[[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 43313933
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 62134031
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
N-[[5-chloro-2-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114847203
5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
CID 116634840

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
The IUPAC name of [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol (CID 114853905) is [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol is CC(C)NCc1cc(Cl)ccc1N1CCCCCC1CO.
What is the InChIKey of [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
The InChIKey is HBBSDTAARWSMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)19-11-14-10-15(18)7-8-17(14)20-9-5-3-4-6-16(20)12-21/h7-8,10,13,16,19,21H,3-6,9,11-12H2,1-2H3.
What are the key properties of [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol has a molecular weight of 310.87 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol is sourced from PubChem (CID 114853905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).