(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride

C16H25ClN2O2 — CID 119780021

IUPAC(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
SMILESCCCOC1CCCN(C(=O)c2cccc(N)c2)CC1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-2-11-20-15-7-4-9-18(10-8-15)16(19)13-5-3-6-14(17)12-13;/h3,5-6,12,15H,2,4,7-11,17H2,1H3;1H
InChIKeyRWBPLPKJGOUFCM-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.11
Rot. Bonds4

About (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride

(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride (PubChem CID 119780021) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
PubChem CID119780021
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
SMILESCCCOC1CCCN(C(=O)c2cccc(N)c2)CC1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-2-11-20-15-7-4-9-18(10-8-15)16(19)13-5-3-6-14(17)12-13;/h3,5-6,12,15H,2,4,7-11,17H2,1H3;1H
InChIKeyRWBPLPKJGOUFCM-UHFFFAOYSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119765253
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
(4-amino-3-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170146
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
N-[1-(3-aminobenzoyl)piperidin-3-yl]butanamide
CID 119761707
2-[1-(3-aminobenzoyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 119735039
2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid
CID 125163547
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride (CID 119780021) is (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride is CCCOC1CCCN(C(=O)c2cccc(N)c2)CC1.Cl.
What is the InChIKey of (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride?
The InChIKey is RWBPLPKJGOUFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-2-11-20-15-7-4-9-18(10-8-15)16(19)13-5-3-6-14(17)12-13;/h3,5-6,12,15H,2,4,7-11,17H2,1H3;1H.
What are the key properties of (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride?
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119780021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).