(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine

C19H26N2O2 — CID 171230001

IUPAC(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
SMILESCCOc1cc([C@@H](N)CCCN)ccc1OCc1ccccc1
InChIInChI=1S/C19H26N2O2/c1-2-22-19-13-16(17(21)9-6-12-20)10-11-18(19)23-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14,20-21H2,1H3/t17-/m0/s1
InChIKeyLPEFDPLKVTYKAK-KRWDZBQOSA-N
MW314.43 g/mol
LogP3.40
Rot. Bonds9

About (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine (PubChem CID 171230001) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
PubChem CID171230001
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
SMILESCCOc1cc([C@@H](N)CCCN)ccc1OCc1ccccc1
InChIInChI=1S/C19H26N2O2/c1-2-22-19-13-16(17(21)9-6-12-20)10-11-18(19)23-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14,20-21H2,1H3/t17-/m0/s1
InChIKeyLPEFDPLKVTYKAK-KRWDZBQOSA-N
XLogP3.40
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171212979
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine (CID 171230001) is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine is CCOc1cc([C@@H](N)CCCN)ccc1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine?
The InChIKey is LPEFDPLKVTYKAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-22-19-13-16(17(21)9-6-12-20)10-11-18(19)23-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14,20-21H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine?
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine has a molecular weight of 314.43 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine is sourced from PubChem (CID 171230001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).