4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile

C13H18N2O — CID 63367725

IUPAC4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
SMILESCC[C@H](N)c1ccc(OCCCC#N)cc1
InChIInChI=1S/C13H18N2O/c1-2-13(15)11-5-7-12(8-6-11)16-10-4-3-9-14/h5-8,13H,2-4,10,15H2,1H3/t13-/m0/s1
InChIKeyZBDUGHIERAPPBA-ZDUSSCGKSA-N
MW218.30 g/mol
LogP2.78
Rot. Bonds6

About 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile

4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile (PubChem CID 63367725) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
PubChem CID63367725
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
SMILESCC[C@H](N)c1ccc(OCCCC#N)cc1
InChIInChI=1S/C13H18N2O/c1-2-13(15)11-5-7-12(8-6-11)16-10-4-3-9-14/h5-8,13H,2-4,10,15H2,1H3/t13-/m0/s1
InChIKeyZBDUGHIERAPPBA-ZDUSSCGKSA-N
XLogP2.78
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-[4-(3-ethoxypropoxy)phenyl]propan-1-amine
CID 65175902
(1R)-1-(4-pent-3-ynoxyphenyl)propan-1-amine
CID 104805218
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951
1-[4-(2-ethoxyethoxy)phenyl]propan-1-amine
CID 43457024
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
(1S)-1-(4-pent-4-enoxyphenyl)propan-1-amine
CID 78967480

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile (CID 63367725) is 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile is CC[C@H](N)c1ccc(OCCCC#N)cc1.
What is the InChIKey of 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile?
The InChIKey is ZBDUGHIERAPPBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-13(15)11-5-7-12(8-6-11)16-10-4-3-9-14/h5-8,13H,2-4,10,15H2,1H3/t13-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile?
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile is sourced from PubChem (CID 63367725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).