N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine

C17H28N2 — CID 62438547

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C17H28N2/c1-15(2)18-13-16-7-9-17(10-8-16)14-19-11-5-3-4-6-12-19/h7-10,15,18H,3-6,11-14H2,1-2H3
InChIKeyZETDKENMOSGTJJ-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.56
Rot. Bonds5

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine (PubChem CID 62438547) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
PubChem CID62438547
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C17H28N2/c1-15(2)18-13-16-7-9-17(10-8-16)14-19-11-5-3-4-6-12-19/h7-10,15,18H,3-6,11-14H2,1-2H3
InChIKeyZETDKENMOSGTJJ-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62419563
N-[[4-[(4,4-dimethylazepan-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 65286612
N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]propan-2-amine
CID 105346654
N-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine;molecular hydrogen
CID 155740671
N,N-dimethyl-1-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]piperidin-4-amine
CID 62433546
N-[[4-[[4-(2-methylbutyl)piperazin-1-yl]methyl]phenyl]methyl]propan-2-amine
CID 155707430
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
[4-(piperidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275153
3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
CID 83962751
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
[4-(pyrrolidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275144

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine (CID 62438547) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine?
The InChIKey is ZETDKENMOSGTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15(2)18-13-16-7-9-17(10-8-16)14-19-11-5-3-4-6-12-19/h7-10,15,18H,3-6,11-14H2,1-2H3.
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine has a molecular weight of 260.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 62438547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).