(3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone

C20H31NO2 — CID 94759005

IUPAC(3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)c2ccc(OCCC)c(N)c2)CC1
InChIInChI=1S/C20H31NO2/c1-3-5-6-15-7-9-16(10-8-15)20(22)17-11-12-19(18(21)14-17)23-13-4-2/h11-12,14-16H,3-10,13,21H2,1-2H3
InChIKeyOVRADXOGSPOBIT-UHFFFAOYSA-N
MW317.47 g/mol
LogP5.24
Rot. Bonds8

About (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone

(3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone (PubChem CID 94759005) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone
PubChem CID94759005
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)c2ccc(OCCC)c(N)c2)CC1
InChIInChI=1S/C20H31NO2/c1-3-5-6-15-7-9-16(10-8-15)20(22)17-11-12-19(18(21)14-17)23-13-4-2/h11-12,14-16H,3-10,13,21H2,1-2H3
InChIKeyOVRADXOGSPOBIT-UHFFFAOYSA-N
XLogP5.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.24
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-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
cyclohexyl-(3,4-dipropoxyphenyl)methanone
CID 82550226
(4-butylcyclohexyl)-(4-methoxyphenyl)methanone
CID 43160491
(4-butylcyclohexyl)-(4-iodophenyl)methanone
CID 43338206
3-amino-4-butoxybenzamide
CID 43448596
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
methyl 3-amino-4-propoxybenzoate
CID 43380309
3-amino-4-hexoxybenzamide
CID 43448578
(3-amino-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82152488
3-amino-4-octoxybenzamide
CID 43448577

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone?
The IUPAC name of (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone (CID 94759005) is (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone.
What is the SMILES notation for (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone?
The canonical SMILES for (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone is CCCCC1CCC(C(=O)c2ccc(OCCC)c(N)c2)CC1.
What is the InChIKey of (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone?
The InChIKey is OVRADXOGSPOBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-5-6-15-7-9-16(10-8-15)20(22)17-11-12-19(18(21)14-17)23-13-4-2/h11-12,14-16H,3-10,13,21H2,1-2H3.
What are the key properties of (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone?
(3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone has a molecular weight of 317.47 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-propoxyphenyl)-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 94759005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).