N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine

C18H25N5 — CID 120852140

IUPACN-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESc1ncn(-c2ccc(CN(CC3CCNCC3)C3CC3)cc2)n1
InChIInChI=1S/C18H25N5/c1-3-18(23-14-20-13-21-23)4-2-15(1)11-22(17-5-6-17)12-16-7-9-19-10-8-16/h1-4,13-14,16-17,19H,5-12H2
InChIKeySFBGSXMQVCRUNX-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.23
Rot. Bonds6

About N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine

N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 120852140) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID120852140
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC NameN-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESc1ncn(-c2ccc(CN(CC3CCNCC3)C3CC3)cc2)n1
InChIInChI=1S/C18H25N5/c1-3-18(23-14-20-13-21-23)4-2-15(1)11-22(17-5-6-17)12-16-7-9-19-10-8-16/h1-4,13-14,16-17,19H,5-12H2
InChIKeySFBGSXMQVCRUNX-UHFFFAOYSA-N
XLogP2.23
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
N-{4-[(4-methylbenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851516
1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine
CID 1817984
N-(4-isopropylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24818921
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
N-[4-(benzylamino)benzyl]-1H-1,2,4-triazol-5-amine
CID 851515
N-{4-[(4-fluorobenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851518
N-(4-methylphenyl)-N'-propyl-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine
CID 2201391
Phenyl-[4-(phenyl-[1,2,4]triazol-1-yl-methyl)-phenyl]-amine
CID 44569169
4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine hydrochloride
CID 11701279
1-ethyl-N-[(4-piperidin-1-ylphenyl)methyl]tetrazol-5-amine
CID 66575030

Frequently Asked Questions

What is the IUPAC name of N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine (CID 120852140) is N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine is c1ncn(-c2ccc(CN(CC3CCNCC3)C3CC3)cc2)n1.
What is the InChIKey of N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is SFBGSXMQVCRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-3-18(23-14-20-13-21-23)4-2-15(1)11-22(17-5-6-17)12-16-7-9-19-10-8-16/h1-4,13-14,16-17,19H,5-12H2.
What are the key properties of N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 311.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 120852140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).