1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene

C25H34N2 — CID 145307553

IUPAC1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene
SMILESCC/C=C/c1cccc(CN2CCC(N)CC2)c1.c1ccc(C2CC2)cc1
InChIInChI=1S/C16H24N2.C9H10/c1-2-3-5-14-6-4-7-15(12-14)13-18-10-8-16(17)9-11-18;1-2-4-8(5-3-1)9-6-7-9/h3-7,12,16H,2,8-11,13,17H2,1H3;1-5,9H,6-7H2/b5-3+;
InChIKeyTWDBSPSWKDPJTH-WGCWOXMQSA-N
MW362.56 g/mol
LogP5.60
Rot. Bonds5

About 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene

1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene (PubChem CID 145307553) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene.

Molecular Properties

Compound Name1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene
PubChem CID145307553
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Name1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene
SMILESCC/C=C/c1cccc(CN2CCC(N)CC2)c1.c1ccc(C2CC2)cc1
InChIInChI=1S/C16H24N2.C9H10/c1-2-3-5-14-6-4-7-15(12-14)13-18-10-8-16(17)9-11-18;1-2-4-8(5-3-1)9-6-7-9/h3-7,12,16H,2,8-11,13,17H2,1H3;1-5,9H,6-7H2/b5-3+;
InChIKeyTWDBSPSWKDPJTH-WGCWOXMQSA-N
XLogP5.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene?
The IUPAC name of 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene (CID 145307553) is 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene.
What is the SMILES notation for 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene?
The canonical SMILES for 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene is CC/C=C/c1cccc(CN2CCC(N)CC2)c1.c1ccc(C2CC2)cc1.
What is the InChIKey of 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene?
The InChIKey is TWDBSPSWKDPJTH-WGCWOXMQSA-N. The full InChI is InChI=1S/C16H24N2.C9H10/c1-2-3-5-14-6-4-7-15(12-14)13-18-10-8-16(17)9-11-18;1-2-4-8(5-3-1)9-6-7-9/h3-7,12,16H,2,8-11,13,17H2,1H3;1-5,9H,6-7H2/b5-3+;.
What are the key properties of 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene?
1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene has a molecular weight of 362.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene is sourced from PubChem (CID 145307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).