(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone

C15H20Cl2N2O — CID 104688588

IUPAC(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O/c1-2-11-6-4-3-5-7-19(11)15(20)10-8-12(16)14(17)13(18)9-10/h8-9,11H,2-7,18H2,1H3
InChIKeyTWJFBBCIEBZLFA-UHFFFAOYSA-N
MW315.24 g/mol
LogP4.37
Rot. Bonds2

About (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone

(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone (PubChem CID 104688588) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
PubChem CID104688588
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O/c1-2-11-6-4-3-5-7-19(11)15(20)10-8-12(16)14(17)13(18)9-10/h8-9,11H,2-7,18H2,1H3
InChIKeyTWJFBBCIEBZLFA-UHFFFAOYSA-N
XLogP4.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 115869139
(3-amino-4,5-dichlorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 61091726
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
(6-amino-5-chloro-3-pyridinyl)-(2-ethylpiperidin-1-yl)methanone
CID 62155962
2,3-dichloro-5-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65371925
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
CID 102725149
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(4-amino-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793408
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104

Frequently Asked Questions

What is the IUPAC name of (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone?
The IUPAC name of (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone (CID 104688588) is (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone?
The InChIKey is TWJFBBCIEBZLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c1-2-11-6-4-3-5-7-19(11)15(20)10-8-12(16)14(17)13(18)9-10/h8-9,11H,2-7,18H2,1H3.
What are the key properties of (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone?
(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone has a molecular weight of 315.24 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 104688588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).