N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine

C18H31N3 — CID 62433616

IUPACN-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(CN2CCN(C(C)C)CC2)c1
InChIInChI=1S/C18H31N3/c1-4-8-19-14-17-6-5-7-18(13-17)15-20-9-11-21(12-10-20)16(2)3/h5-7,13,16,19H,4,8-12,14-15H2,1-3H3
InChIKeyQLWGNFYMQJAXMB-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.71
Rot. Bonds7

About N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine

N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine (PubChem CID 62433616) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
PubChem CID62433616
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(CN2CCN(C(C)C)CC2)c1
InChIInChI=1S/C18H31N3/c1-4-8-19-14-17-6-5-7-18(13-17)15-20-9-11-21(12-10-20)16(2)3/h5-7,13,16,19H,4,8-12,14-15H2,1-3H3
InChIKeyQLWGNFYMQJAXMB-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62433615
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62419784
1-[(3-nonylphenyl)methyl]-4-propan-2-ylpiperazine
CID 167109777
N-[[3-[(4-propylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62425610
N-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methyl]propan-1-amine
CID 66370234
N-[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62419918
[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785030
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 59242663

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine (CID 62433616) is N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(CN2CCN(C(C)C)CC2)c1.
What is the InChIKey of N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is QLWGNFYMQJAXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-8-19-14-17-6-5-7-18(13-17)15-20-9-11-21(12-10-20)16(2)3/h5-7,13,16,19H,4,8-12,14-15H2,1-3H3.
What are the key properties of N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine?
N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62433616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).