(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine

C14H29N — CID 87112833

IUPAC(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine
SMILESC=C(NCC)[C@H](C[C@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C14H29N/c1-7-11(4)10-14(12(5)8-2)13(6)15-9-3/h11-12,14-15H,6-10H2,1-5H3/t11-,12+,14-/m1/s1
InChIKeyYJEGWRWBAZDMTN-MBNYWOFBSA-N
MW211.39 g/mol
LogP4.21
Rot. Bonds8

About (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine

(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine (PubChem CID 87112833) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine.

Molecular Properties

Compound Name(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine
PubChem CID87112833
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Name(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine
SMILESC=C(NCC)[C@H](C[C@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C14H29N/c1-7-11(4)10-14(12(5)8-2)13(6)15-9-3/h11-12,14-15H,6-10H2,1-5H3/t11-,12+,14-/m1/s1
InChIKeyYJEGWRWBAZDMTN-MBNYWOFBSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine?
The IUPAC name of (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine (CID 87112833) is (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine.
What is the SMILES notation for (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine?
The canonical SMILES for (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine is C=C(NCC)[C@H](C[C@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine?
The InChIKey is YJEGWRWBAZDMTN-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H29N/c1-7-11(4)10-14(12(5)8-2)13(6)15-9-3/h11-12,14-15H,6-10H2,1-5H3/t11-,12+,14-/m1/s1.
What are the key properties of (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine?
(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine has a molecular weight of 211.39 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine is sourced from PubChem (CID 87112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).