(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine

C14H24N2O — CID 113498432

IUPAC(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
SMILESCCCCOc1ccc(CN[C@H](C)CN)cc1
InChIInChI=1S/C14H24N2O/c1-3-4-9-17-14-7-5-13(6-8-14)11-16-12(2)10-15/h5-8,12,16H,3-4,9-11,15H2,1-2H3/t12-/m1/s1
InChIKeyVFIJKKXQZLQPJU-GFCCVEGCSA-N
MW236.36 g/mol
LogP2.30
Rot. Bonds8

About (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine

(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine (PubChem CID 113498432) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
PubChem CID113498432
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
SMILESCCCCOc1ccc(CN[C@H](C)CN)cc1
InChIInChI=1S/C14H24N2O/c1-3-4-9-17-14-7-5-13(6-8-14)11-16-12(2)10-15/h5-8,12,16H,3-4,9-11,15H2,1-2H3/t12-/m1/s1
InChIKeyVFIJKKXQZLQPJU-GFCCVEGCSA-N
XLogP2.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827685
N-[(4-ethoxyphenyl)methyl]hexan-2-amine
CID 62197866
2-[(4-propoxyphenyl)methylamino]propan-1-ol
CID 43499524
4-methoxy-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 62733175
N-[(4-ethoxyphenyl)methyl]octan-2-amine
CID 43220759
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
N-[(4-butoxyphenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 43432860
(1S)-N-[(4-butoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 28644901

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine (CID 113498432) is (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine is CCCCOc1ccc(CN[C@H](C)CN)cc1.
What is the InChIKey of (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine?
The InChIKey is VFIJKKXQZLQPJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N2O/c1-3-4-9-17-14-7-5-13(6-8-14)11-16-12(2)10-15/h5-8,12,16H,3-4,9-11,15H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine?
(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine has a molecular weight of 236.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 113498432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).