N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine

C14H23NO — CID 99695653

IUPACN-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
SMILESCCCCN[C@@H](C)c1cccc(OCC)c1
InChIInChI=1S/C14H23NO/c1-4-6-10-15-12(3)13-8-7-9-14(11-13)16-5-2/h7-9,11-12,15H,4-6,10H2,1-3H3/t12-/m0/s1
InChIKeyOBGSPGQOATXUJB-LBPRGKRZSA-N
MW221.34 g/mol
LogP3.54
Rot. Bonds7

About N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine

N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine (PubChem CID 99695653) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
PubChem CID99695653
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC NameN-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
SMILESCCCCN[C@@H](C)c1cccc(OCC)c1
InChIInChI=1S/C14H23NO/c1-4-6-10-15-12(3)13-8-7-9-14(11-13)16-5-2/h7-9,11-12,15H,4-6,10H2,1-3H3/t12-/m0/s1
InChIKeyOBGSPGQOATXUJB-LBPRGKRZSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
N-[1-(3-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43694615
N-[1-[3-(3-ethoxypropoxy)phenyl]ethyl]propan-1-amine
CID 65176727
(1R)-1-(3-butoxyphenyl)-N-ethylethanamine
CID 93007499
N-butyl-2-[3-[1-(propylamino)ethyl]phenoxy]acetamide
CID 61485837
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
3-ethoxy-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43196156
1-(3-ethoxyphenyl)-N-propylheptan-1-amine
CID 63414677
N-[1-(3-ethoxyphenyl)ethyl]butan-2-amine
CID 115705702
N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]propan-1-amine
CID 43280026
3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine
CID 115704413
1-[3-(3-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 79167201

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine (CID 99695653) is N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine is CCCCN[C@@H](C)c1cccc(OCC)c1.
What is the InChIKey of N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine?
The InChIKey is OBGSPGQOATXUJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-6-10-15-12(3)13-8-7-9-14(11-13)16-5-2/h7-9,11-12,15H,4-6,10H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine?
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine has a molecular weight of 221.34 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 99695653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).