N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline

C26H30ClN3 — CID 59272162

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
SMILESNCc1cccc(CN(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H30ClN3/c27-25-9-11-26(12-10-25)30(18-22-8-4-7-21(13-22)15-28)19-24-17-29-16-23(24)14-20-5-2-1-3-6-20/h1-13,23-24,29H,14-19,28H2/t23-,24+/m1/s1
InChIKeyDNENNJSCIIHKBA-RPWUZVMVSA-N
MW420.00 g/mol
LogP4.88
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline

N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline (PubChem CID 59272162) has the molecular formula C26H30ClN3 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
PubChem CID59272162
Molecular FormulaC26H30ClN3
Molecular Weight420.00 g/mol
Exact Mass419.21
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
SMILESNCc1cccc(CN(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H30ClN3/c27-25-9-11-26(12-10-25)30(18-22-8-4-7-21(13-22)15-28)19-24-17-29-16-23(24)14-20-5-2-1-3-6-20/h1-13,23-24,29H,14-19,28H2/t23-,24+/m1/s1
InChIKeyDNENNJSCIIHKBA-RPWUZVMVSA-N
XLogP4.88
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline (CID 59272162) is N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline is NCc1cccc(CN(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
The InChIKey is DNENNJSCIIHKBA-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H30ClN3/c27-25-9-11-26(12-10-25)30(18-22-8-4-7-21(13-22)15-28)19-24-17-29-16-23(24)14-20-5-2-1-3-6-20/h1-13,23-24,29H,14-19,28H2/t23-,24+/m1/s1.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline has a molecular weight of 420.00 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline is sourced from PubChem (CID 59272162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).