1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine

C12H17BrN2 — CID 81382055

IUPAC1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
SMILESC[C@H](NC1CC(N)C1)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2/c1-8(15-12-6-11(14)7-12)9-3-2-4-10(13)5-9/h2-5,8,11-12,15H,6-7,14H2,1H3/t8-,11?,12?/m0/s1
InChIKeyPHLVFKVZLOTSBO-RKWZHAFESA-N
MW269.19 g/mol
LogP2.59
Rot. Bonds3

About 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine

1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine (PubChem CID 81382055) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
PubChem CID81382055
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
SMILESC[C@H](NC1CC(N)C1)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2/c1-8(15-12-6-11(14)7-12)9-3-2-4-10(13)5-9/h2-5,8,11-12,15H,6-7,14H2,1H3/t8-,11?,12?/m0/s1
InChIKeyPHLVFKVZLOTSBO-RKWZHAFESA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylcyclopentan-1-amine
CID 81381354
N-[(1R)-1-(3-bromophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448653
N-[1-(3-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43244142
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
N-[1-(3-bromophenyl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
CID 43426732
1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
N-[1-(3-bromophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43426726
tert-butyl N-[3-[[(1R)-1-(3-bromophenyl)ethyl]amino]cyclobutyl]carbamate
CID 103791631
N-[1-(3-bromophenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210641
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine (CID 81382055) is 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine is C[C@H](NC1CC(N)C1)c1cccc(Br)c1.
What is the InChIKey of 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine?
The InChIKey is PHLVFKVZLOTSBO-RKWZHAFESA-N. The full InChI is InChI=1S/C12H17BrN2/c1-8(15-12-6-11(14)7-12)9-3-2-4-10(13)5-9/h2-5,8,11-12,15H,6-7,14H2,1H3/t8-,11?,12?/m0/s1.
What are the key properties of 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine?
1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine has a molecular weight of 269.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 81382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).