(1R)-N-butoxy-1-phenylbutane-1,4-diamine

C14H24N2O — CID 89100841

IUPAC(1R)-N-butoxy-1-phenylbutane-1,4-diamine
SMILESCCCCON[C@H](CCCN)c1ccccc1
InChIInChI=1S/C14H24N2O/c1-2-3-12-17-16-14(10-7-11-15)13-8-5-4-6-9-13/h4-6,8-9,14,16H,2-3,7,10-12,15H2,1H3/t14-/m1/s1
InChIKeyNVZLZRBCHUYVBY-CQSZACIVSA-N
MW236.36 g/mol
LogP2.79
Rot. Bonds9

About (1R)-N-butoxy-1-phenylbutane-1,4-diamine

(1R)-N-butoxy-1-phenylbutane-1,4-diamine (PubChem CID 89100841) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (1R)-N-butoxy-1-phenylbutane-1,4-diamine.

Molecular Properties

Compound Name(1R)-N-butoxy-1-phenylbutane-1,4-diamine
PubChem CID89100841
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(1R)-N-butoxy-1-phenylbutane-1,4-diamine
SMILESCCCCON[C@H](CCCN)c1ccccc1
InChIInChI=1S/C14H24N2O/c1-2-3-12-17-16-14(10-7-11-15)13-8-5-4-6-9-13/h4-6,8-9,14,16H,2-3,7,10-12,15H2,1H3/t14-/m1/s1
InChIKeyNVZLZRBCHUYVBY-CQSZACIVSA-N
XLogP2.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-butoxy-1-phenylbutane-1,4-diamine?
The IUPAC name of (1R)-N-butoxy-1-phenylbutane-1,4-diamine (CID 89100841) is (1R)-N-butoxy-1-phenylbutane-1,4-diamine.
What is the SMILES notation for (1R)-N-butoxy-1-phenylbutane-1,4-diamine?
The canonical SMILES for (1R)-N-butoxy-1-phenylbutane-1,4-diamine is CCCCON[C@H](CCCN)c1ccccc1.
What is the InChIKey of (1R)-N-butoxy-1-phenylbutane-1,4-diamine?
The InChIKey is NVZLZRBCHUYVBY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24N2O/c1-2-3-12-17-16-14(10-7-11-15)13-8-5-4-6-9-13/h4-6,8-9,14,16H,2-3,7,10-12,15H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-N-butoxy-1-phenylbutane-1,4-diamine?
(1R)-N-butoxy-1-phenylbutane-1,4-diamine has a molecular weight of 236.36 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-butoxy-1-phenylbutane-1,4-diamine is sourced from PubChem (CID 89100841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).