4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile

C19H28N2O3 — CID 56823435

IUPAC4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CNCC2(O)CCCCC2)cc1OCCCC#N
InChIInChI=1S/C19H28N2O3/c1-23-17-8-7-16(13-18(17)24-12-6-5-11-20)14-21-15-19(22)9-3-2-4-10-19/h7-8,13,21-22H,2-6,9-10,12,14-15H2,1H3
InChIKeyNVRVAVNOVQWQJD-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.16
Rot. Bonds9

About 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile

4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 56823435) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
PubChem CID56823435
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CNCC2(O)CCCCC2)cc1OCCCC#N
InChIInChI=1S/C19H28N2O3/c1-23-17-8-7-16(13-18(17)24-12-6-5-11-20)14-21-15-19(22)9-3-2-4-10-19/h7-8,13,21-22H,2-6,9-10,12,14-15H2,1H3
InChIKeyNVRVAVNOVQWQJD-UHFFFAOYSA-N
XLogP3.16
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
1-[[(3-methoxy-4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 110922677
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 119114989
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 52841333
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413
1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 26402035
1-[[5-(aminomethyl)-2-methoxyphenoxy]methyl]cyclohexan-1-ol
CID 65208640
4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile
CID 49248820
1-[[(4-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931646
[1-[[(3,4-dimethoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358427
2-[2-ethoxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]phenoxy]-N,N-dimethylpropanamide
CID 119108457
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile (CID 56823435) is 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile is COc1ccc(CNCC2(O)CCCCC2)cc1OCCCC#N.
What is the InChIKey of 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is NVRVAVNOVQWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-17-8-7-16(13-18(17)24-12-6-5-11-20)14-21-15-19(22)9-3-2-4-10-19/h7-8,13,21-22H,2-6,9-10,12,14-15H2,1H3.
What are the key properties of 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile?
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 332.44 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 56823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).