(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H20ClN3O2 — CID 107210160

IUPAC(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCN(CCO)CC2)c1Cl
InChIInChI=1S/C14H20ClN3O2/c15-13-11(3-1-4-12(13)16)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10,16H2
InChIKeyMDTVEJKYWWIIHH-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.06
Rot. Bonds3

About (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107210160) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107210160
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCN(CCO)CC2)c1Cl
InChIInChI=1S/C14H20ClN3O2/c15-13-11(3-1-4-12(13)16)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10,16H2
InChIKeyMDTVEJKYWWIIHH-UHFFFAOYSA-N
XLogP1.06
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210103
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210119
(3-amino-2-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 115930537
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107210160) is (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Nc1cccc(C(=O)N2CCCN(CCO)CC2)c1Cl.
What is the InChIKey of (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MDTVEJKYWWIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c15-13-11(3-1-4-12(13)16)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10,16H2.
What are the key properties of (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 297.79 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107210160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).