N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine

C20H28N2O — CID 149251482

IUPACN'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine
SMILESCC(CCc1ccccc1)Oc1ccc(CNCCCN)cc1
InChIInChI=1S/C20H28N2O/c1-17(8-9-18-6-3-2-4-7-18)23-20-12-10-19(11-13-20)16-22-15-5-14-21/h2-4,6-7,10-13,17,22H,5,8-9,14-16,21H2,1H3
InChIKeyLCHGYBBTEKOPLC-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.53
Rot. Bonds10

About N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine

N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine (PubChem CID 149251482) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine
PubChem CID149251482
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC NameN'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine
SMILESCC(CCc1ccccc1)Oc1ccc(CNCCCN)cc1
InChIInChI=1S/C20H28N2O/c1-17(8-9-18-6-3-2-4-7-18)23-20-12-10-19(11-13-20)16-22-15-5-14-21/h2-4,6-7,10-13,17,22H,5,8-9,14-16,21H2,1H3
InChIKeyLCHGYBBTEKOPLC-UHFFFAOYSA-N
XLogP3.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.53
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-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
CID 60888382
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
ethane;N'-[4-phenyl-2-(2-phenylethyl)butyl]propane-1,3-diamine
CID 145359006
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264
4-[4-(2-methoxyethyl)phenoxy]pentan-1-amine
CID 62485903
1-butoxy-4-[3-[4-(2-methyl-3-phenylpropyl)phenoxy]butyl]benzene
CID 143629949
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
N-benzyl-1-phenylmethanamine;3-phenylpropan-1-amine
CID 70449343

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine (CID 149251482) is N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine is CC(CCc1ccccc1)Oc1ccc(CNCCCN)cc1.
What is the InChIKey of N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine?
The InChIKey is LCHGYBBTEKOPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-17(8-9-18-6-3-2-4-7-18)23-20-12-10-19(11-13-20)16-22-15-5-14-21/h2-4,6-7,10-13,17,22H,5,8-9,14-16,21H2,1H3.
What are the key properties of N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine?
N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine has a molecular weight of 312.46 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-phenylbutan-2-yloxy)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 149251482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).