(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine

C14H24N2O2 — CID 171231818

IUPAC(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine
SMILESCCOc1ccc([C@@H](N)CCCCN)cc1OC
InChIInChI=1S/C14H24N2O2/c1-3-18-13-8-7-11(10-14(13)17-2)12(16)6-4-5-9-15/h7-8,10,12H,3-6,9,15-16H2,1-2H3/t12-/m0/s1
InChIKeyATXKQUZLDMHQCU-LBPRGKRZSA-N
MW252.36 g/mol
LogP2.22
Rot. Bonds8

About (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine

(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine (PubChem CID 171231818) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine
PubChem CID171231818
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine
SMILESCCOc1ccc([C@@H](N)CCCCN)cc1OC
InChIInChI=1S/C14H24N2O2/c1-3-18-13-8-7-11(10-14(13)17-2)12(16)6-4-5-9-15/h7-8,10,12H,3-6,9,15-16H2,1-2H3/t12-/m0/s1
InChIKeyATXKQUZLDMHQCU-LBPRGKRZSA-N
XLogP2.22
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
(1S)-1-(3-ethoxy-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171230415
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171205855
1-(4-ethoxy-3-methylphenyl)butane-1,4-diamine
CID 116933717
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine (CID 171231818) is (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine is CCOc1ccc([C@@H](N)CCCCN)cc1OC.
What is the InChIKey of (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine?
The InChIKey is ATXKQUZLDMHQCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-18-13-8-7-11(10-14(13)17-2)12(16)6-4-5-9-15/h7-8,10,12H,3-6,9,15-16H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine?
(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine has a molecular weight of 252.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171231818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).