N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine

C18H27BrN2 — CID 81381712

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(N[C@@H](C)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2/c1-14(2)7-10-21-11-8-18(9-12-21)20-15(3)16-5-4-6-17(19)13-16/h4-7,13,15,18,20H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyACSUVVGTHIHOGF-HNNXBMFYSA-N
MW351.33 g/mol
LogP4.53
Rot. Bonds5

About N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine (PubChem CID 81381712) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
PubChem CID81381712
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(N[C@@H](C)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2/c1-14(2)7-10-21-11-8-18(9-12-21)20-15(3)16-5-4-6-17(19)13-16/h4-7,13,15,18,20H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyACSUVVGTHIHOGF-HNNXBMFYSA-N
XLogP4.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbut-2-enyl)-N-[(1R)-1-(3-methylphenyl)ethyl]piperidin-4-amine
CID 81369214
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728
1-(3-methylbut-2-enyl)-N-(1-thiophen-3-ylethyl)piperidin-4-amine
CID 62841679
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 81403840
(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol
CID 103784052
N-[1-(3-bromophenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210641
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
CID 81382055
3-[1-[(1-propylpiperidin-4-yl)amino]ethyl]phenol
CID 43206699
2-[4-[1-(3-bromophenyl)ethylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 55629444

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine (CID 81381712) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine is CC(C)=CCN1CCC(N[C@@H](C)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
The InChIKey is ACSUVVGTHIHOGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-14(2)7-10-21-11-8-18(9-12-21)20-15(3)16-5-4-6-17(19)13-16/h4-7,13,15,18,20H,8-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine has a molecular weight of 351.33 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine is sourced from PubChem (CID 81381712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).